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Coarse-grained molecular dynamics simulation of gallic acid delivery using span60-based niosomes.

Shiva Najafian1, Farah Marsusi2, Kavoos Mirabbaszadeh3

  • 1Department of Physics and Energy Engineering, Amirkabir University of Technology, PO Box 159163-4311, Tehran, Iran.

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|January 8, 2026
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Summary

This study simulates gallic acid (GA) loaded niosomes using Martini 3 force field simulations. Results reveal how cholesterol affects niosome structure and GA distribution, crucial for drug delivery applications.

Keywords:
CholesterolCoarse-grained molecular dynamics simulationDrug deliveryGallic acidLateral diffusionMartini force fieldNiosomePhase transitionSpan60

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Area of Science:

  • Biophysics
  • Computational Chemistry
  • Materials Science

Background:

  • Niosomes are versatile drug delivery vesicles.
  • Previous work parameterized span60 for Martini 3 simulations.
  • Cholesterol's role in niosome stability is not fully understood.

Purpose of the Study:

  • Investigate the formation and dynamics of 3D niosomes with varying cholesterol.
  • Analyze the influence of gallic acid (GA) on niosome structural parameters.
  • Determine GA distribution and membrane permeability within niosomes.

Main Methods:

  • Coarse-grained molecular dynamics simulations using the Martini 3 force field.
  • Parameterization of span60 for niosome simulations.
  • Analysis of structural parameters (density, Rg, thickness, APL) and potential of mean force (PMF).

Main Results:

  • Cholesterol concentration significantly impacts niosome structural parameters.
  • Gallic acid (GA) loading affects niosome density, Rg, thickness, and APL.
  • GA distribution and free energy profiles for transmembrane transport were quantified.

Conclusions:

  • The simulation framework provides insights into niosome formation and stability.
  • Cholesterol modulation offers a strategy to tune niosome properties for specific applications.
  • Understanding GA-niosome interactions is key for optimizing drug delivery systems.